2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C30H23BrN2O5S — CID 21377263

About 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 21377263) has the molecular formula C30H23BrN2O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 21377263
• Molecular Formula: C30H23BrN2O5S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.05
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H23BrN2O5S/c1-37-25-14-21(24(31)16-26(25)38-18-28(34)32-22-11-3-2-4-12-22)15-27-29(35)33(30(36)39-27)17-20-10-7-9-19-8-5-6-13-23(19)20/h2-16H,17-18H2,1H3,(H,32,34)/b27-15+
• InChIKey: PBBXKXSCAXMOBS-JFLMPSFJSA-N
• XLogP: 6.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 21377263) is 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is PBBXKXSCAXMOBS-JFLMPSFJSA-N. The full InChI is InChI=1S/C30H23BrN2O5S/c1-37-25-14-21(24(31)16-26(25)38-18-28(34)32-22-11-3-2-4-12-22)15-27-29(35)33(30(36)39-27)17-20-10-7-9-19-8-5-6-13-23(19)20/h2-16H,17-18H2,1H3,(H,32,34)/b27-15+.

What are the key properties of 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 603.49 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 21377263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).